It first lists all the (nonspherical) contributions of all atomic
spheres, than of the interstital and further down you can find the total
Am 31.10.2015 um 18:09 schrieb Bruno Landeros:
Thank you for the tip about the valence structure factors.
Still I am
At the end of the file there is a table with the structure factors but I would
like to understand how to get this from the atomic contributions that come at
the beggining of the output3 file.
Date: Sat, 31
This is similar than the construction of total structure factors as a
sum of atomic formfactors (times the corresponding phase factor).
However, our decomposition is different, because it is a spatial
decomposition and contains in addition an interstital region.
Am 31.10.2015 um 20:31 schrieb
Thank you, this was what I was looking for.
Enviado desde mi iPhone
> El 31/10/2015, a las 1:42 p.m., Peter Blaha
> It first lists all the (nonspherical) contributions of all atomic spheres,
> than of the interstital and further down
lapw3 calculates static X-ray structure factors, so they can be directly
compared to the experimental ones.
PS: Often, it gives better agreement, when you just take the valence
structrure factors and add the core strucutre factors from atomic
HF-theory (after all, this is how experimental
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